1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C22H21Cl2N3O3 — CID 70552947

IUPAC1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)OCC(COCC=Cc3ccccc3)O2)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c23-18-8-9-20(21(24)11-18)22(14-27-16-25-15-26-27)29-13-19(30-22)12-28-10-4-7-17-5-2-1-3-6-17/h1-9,11,15-16,19H,10,12-14H2
InChIKeyVMOVVWCXNNAJAZ-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.58
Rot. Bonds8

About 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 70552947) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID70552947
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)OCC(COCC=Cc3ccccc3)O2)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c23-18-8-9-20(21(24)11-18)22(14-27-16-25-15-26-27)29-13-19(30-22)12-28-10-4-7-17-5-2-1-3-6-17/h1-9,11,15-16,19H,10,12-14H2
InChIKeyVMOVVWCXNNAJAZ-UHFFFAOYSA-N
XLogP4.58
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 70552947) is 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is Clc1ccc(C2(Cn3cncn3)OCC(COCC=Cc3ccccc3)O2)c(Cl)c1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is VMOVVWCXNNAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c23-18-8-9-20(21(24)11-18)22(14-27-16-25-15-26-27)29-13-19(30-22)12-28-10-4-7-17-5-2-1-3-6-17/h1-9,11,15-16,19H,10,12-14H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 446.33 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 70552947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).